(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide

C12H15N3O3S3 — CID 9454357

IUPAC(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](SC1=NCCS1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H15N3O3S3/c1-8(20-12-14-6-7-19-12)11(16)15-9-2-4-10(5-3-9)21(13,17)18/h2-5,8H,6-7H2,1H3,(H,15,16)(H2,13,17,18)/t8-/m0/s1
InChIKeyBGVJHBAZYSKKCX-QMMMGPOBSA-N
MW345.47 g/mol
LogP1.50
Rot. Bonds4

About (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide

(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide (PubChem CID 9454357) has the molecular formula C12H15N3O3S3 and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide
PubChem CID9454357
Molecular FormulaC12H15N3O3S3
Molecular Weight345.47 g/mol
Exact Mass345.03
IUPAC Name(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide
SMILESC[C@H](SC1=NCCS1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H15N3O3S3/c1-8(20-12-14-6-7-19-12)11(16)15-9-2-4-10(5-3-9)21(13,17)18/h2-5,8H,6-7H2,1H3,(H,15,16)(H2,13,17,18)/t8-/m0/s1
InChIKeyBGVJHBAZYSKKCX-QMMMGPOBSA-N
XLogP1.50
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9454335
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 17403739
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-pyridin-4-ylpropanamide
CID 23830370
(2R)-N-(4-cyanophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454380
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25038009
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454338
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 9454339
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 26726601
(2R)-2-(4-fluorophenyl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 2639557
(2R)-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 26006002
(2S)-2-(1-propan-2-yltetrazol-5-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 26006001
N-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 22777234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide (CID 9454357) is (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide is C[C@H](SC1=NCCS1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is BGVJHBAZYSKKCX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15N3O3S3/c1-8(20-12-14-6-7-19-12)11(16)15-9-2-4-10(5-3-9)21(13,17)18/h2-5,8H,6-7H2,1H3,(H,15,16)(H2,13,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 345.47 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 9454357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).